CONFLIST HOH        HOHBK HOH01 HOHDM HOH-1 HOH+1

NATOM    HOHBK      0
NATOM    HOH01      3
NATOM    HOHDM      0
NATOM    HOH-1      2
NATOM    HOH+1      4

IATOM    HOH01  O   0
IATOM    HOH01 1H   1
IATOM    HOH01 2H   2
IATOM    HOH-1  O   0
IATOM    HOH-1  H   1
IATOM    HOH+1  O   0
IATOM    HOH+1 1H   1
IATOM    HOH+1 2H   2
IATOM    HOH+1 3H   3

ATOMNAME HOH01    0  O
ATOMNAME HOH01    1 1H
ATOMNAME HOH01    2 2H
ATOMNAME HOH-1    0  O
ATOMNAME HOH-1    1  H
ATOMNAME HOH+1    0  O
ATOMNAME HOH+1    1 1H
ATOMNAME HOH+1    2 2H
ATOMNAME HOH+1    3 3H

RXN      HOH01       -1.8
RXN      HOH+1       -14.8
RXN      HOH-1       -25.5
RXN      HOHDM        0.0
PKA      HOH01        0.0
PKA      HOH+1        -1.4
PKA      HOH-1        15.7
PKA      HOHDM        0.0
PROTON   HOH01        0
PROTON   HOH+1        1
PROTON   HOH-1        -1
PROTON   HOHDM        0
ELECTRON HOH01        0
ELECTRON HOHDM        0


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#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HOH01  O   sp3       0    1H   0    2H
CONNECT  HOH01 1H   s         0     O
CONNECT  HOH01 2H   s         0     O

CONNECT  HOH-1  O   sp3       0     H
CONNECT  HOH-1  H   s         0     O

CONNECT  HOH+1  O   sp3       0    1H   0    2H   0    3H
CONNECT  HOH+1 1H   s         0     O
CONNECT  HOH+1 2H   s         0     O
CONNECT  HOH+1 3H   s         0     O

DONOR    HOH01 1H    O
DONOR    HOH01 2H    O
ACCEPTOR HOH01  O   1H

CHARGE   HOH01  O    -0.80
CHARGE   HOH01 1H     0.40
CHARGE   HOH01 2H     0.40

CHARGE   HOH-1  O    -1.20
CHARGE   HOH-1  H     0.20

CHARGE   HOH+1  O    -0.50
CHARGE   HOH+1 1H     0.50
CHARGE   HOH+1 2H     0.50
CHARGE   HOH+1 3H     0.50

RADIUS   HOH    O     1.60
RADIUS   HOH    H     1.00
RADIUS   HOH   1H     1.00
RADIUS   HOH   2H     1.00
RADIUS   HOH   3H     1.00
